2-(4-chlorophenyl)-4-(2-propyl-1,3-thiazole-4-carbonyl)morpholine

• ChemBase ID: 486525
• Molecular Formular: C17H19ClN2O2S
• Molecular Mass: 350.86296
• Monoisotopic Mass: 350.08557654
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN2O2S/c1-2-3-16-19-14(11-23-16)17(21)20-8-9-22-15(10-20)12-4-6-13(18)7-5-12/h4-7,11,15H,2-3,8-10H2,1H3
• InChIKey: ORVBTXJQUGRKKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-(2-propyl-1,3-thiazole-4-carbonyl)morpholine
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-(2-propyl-1,3-thiazole-4-carbonyl)morpholine
• Synonyms: 2-(4-chlorophenyl)-4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7538328
• LogD (pH = 7.4): 3.753835
• Log P: 3.753835
• Molar Refractivity: 91.5969 cm^3
• Polarizability: 35.222763 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -3.88
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4